ISDA: 5JXH

Structural Complex

Chemical ID: PRD_001220

IUPAC Name: meta-guanidinomethyl-phenylacetyl-Arg-Val-Arg-(amidomethyl)benzamidine

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C35 H57 N15 O4

Molecular weight: 751.925

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~5~-[amino(iminio)methyl]-N~2~-{[3-(carbamimidamidomethyl)phenyl]acetyl}-L-ornithyl-L-valyl-N~5~-[amino(iminio)methyl]-N-(4-carbamimidoylbenzyl)-L-ornithinamide
OpenEye OEToolkits	1.7.6	[[[(4S)-4-[[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[2-[3-(carbamimidamidomethyl)phenyl]ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[(4-carbamimidoylphenyl)methylamino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NC(=O)C(NC(=O)Cc2cccc(c2)CNC(=[N@H])N)CCCNC(=[NH2+])\N)C(C)C)CCCNC(=[NH2+])/N
InChI	InChI	1.03	InChI=1S/C35H55N15O4/c1-20(2)28(32(54)49-25(8-4-14-44-33(38)39)30(52)46-18-21-10-12-24(13-11-21)29(36)37)50-31(53)26(9-5-15-45-34(40)41)48-27(51)17-22-6-3-7-23(16-22)19-47-35(42)43/h3,6-7,10-13,16,20,25-26,28H,4-5,8-9,14-15,17-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+2/t25-,26-,28+/m0/s1
InChIKey	InChI	1.03	FRTJXIKUZAXHKN-UNCTUWKVSA-P
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1cccc(CNC(N)=N)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N
SMILES	CACTVS	3.385	CC(C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)Cc1cccc(CNC(N)=N)c1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)Cc2cccc(c2)CNC(=N)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)Cc2cccc(c2)CNC(=N)N