Esculentin-1arb

Structural Information

Molecular Formula

C₂₂₆H₃₈₁N₅₉O₆₁S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C226H381N59O61S3/c1-30-123(19)178(212(332)244-112-166(294)252-158(115-347)209(329)257-142(77-51-60-93-233)197(317)278-181(126(22)33-4)220(340)260-136(71-45-54-87-227)188(308)242-110-164(292)249-146(82-84-169(297)298)194(314)271-159(116-348)225(345)346)280-217(337)177(122(17)18)276-207(327)156(107-173(305)306)269-219(339)180(125(21)32-3)273-168(296)114-246-214(334)185(131(27)287)283-200(320)145(80-63-96-240-226(238)239)256-202(322)150(100-118(9)10)267-216(336)176(121(15)16)275-206(326)154(105-171(301)302)265-195(315)148(86-98-349-29)250-163(291)109-241-187(307)129(25)247-189(309)147(83-85-170(299)300)258-190(310)137(72-46-55-88-228)248-165(293)111-243-211(331)174(119(11)12)277-223(343)186(132(28)288)284-199(319)144(79-53-62-95-235)262-221(341)182(127(23)34-5)281-222(342)183(128(24)35-6)279-208(328)155(106-172(303)304)266-204(324)152(102-134-67-41-37-42-68-134)268-218(338)179(124(20)31-2)272-167(295)113-245-213(333)184(130(26)286)282-198(318)143(78-52-61-94-234)261-215(335)175(120(13)14)274-196(316)141(76-50-59-92-232)254-191(311)138(73-47-56-89-229)253-192(312)139(74-48-57-90-230)255-205(325)153(104-161(237)289)264-203(323)151(101-133-65-39-36-40-66-133)263-193(313)140(75-49-58-91-231)259-210(330)160-81-64-97-285(160)224(344)157(103-135-69-43-38-44-70-135)270-201(321)149(99-117(7)8)251-162(290)108-236/h36-44,65-70,117-132,136-160,174-186,286-288,347-348H,30-35,45-64,71-116,227-236H2,1-29H3,(H2,237,289)(H,241,307)(H,242,308)(H,243,331)(H,244,332)(H,245,333)(H,246,334)(H,247,309)(H,248,293)(H,249,292)(H,250,291)(H,251,290)(H,252,294)(H,253,312)(H,254,311)(H,255,325)(H,256,322)(H,257,329)(H,258,310)(H,259,330)(H,260,340)(H,261,335)(H,262,341)(H,263,313)(H,264,323)(H,265,315)(H,266,324)(H,267,336)(H,268,338)(H,269,339)(H,270,321)(H,271,314)(H,272,295)(H,273,296)(H,274,316)(H,275,326)(H,276,327)(H,277,343)(H,278,317)(H,279,328)(H,280,337)(H,281,342)(H,282,318)(H,283,320)(H,284,319)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,345,346)(H4,238,239,240)/t123-,124-,125-,126-,127-,128-,129-,130+,131+,132+,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-/m0/s1

InChIKey

VTZXDVVRUIOESW-HRUKNUSXSA-N

Compound name

(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16134110