ISDA: 1MHW

Structural Complex

Chemical ID: PRD_000270

IUPAC Name: 4-biphenylacetyl-CYS-(D)ARG-TYR-N-(2-phenylethyl) amide

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C40 H49 N7 O5 S

Molecular weight: 739.926

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-[amino(iminio)methyl]-N-{(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylethyl)ammonio]propan-2-yl}-D-ornithinamide
OpenEye OEToolkits	1.7.6	[(2S)-2-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2R)-2-[2-(4-phenylphenyl)ethanoylamino]-3-sulfanyl-propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylethyl)azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NC(C(=O)NC(C(=O)[NH2+]CCc1ccccc1)Cc2ccc(O)cc2)CCCNC(=[NH2+])\N)CS)Cc4ccc(c3ccccc3)cc4
InChI	InChI	1.03	InChI=1S/C40H47N7O5S/c41-40(42)44-22-7-12-33(46-39(52)35(26-53)45-36(49)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)38(51)47-34(24-28-15-19-32(48)20-16-28)37(50)43-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,48,53H,7,12,21-26H2,(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,41,42,44)/p+2
InChIKey	InChI	1.03	NUMKOHVVKQPEDY-UHFFFAOYSA-P
SMILES_CANONICAL	CACTVS	3.370	NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)[NH2+]CCc4ccccc4
SMILES	CACTVS	3.370	NC(=[NH2+])NCCC[CH](NC(=O)[CH](CS)NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)[NH2+]CCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC[NH2+]C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CS)NC(=O)Cc3ccc(cc3)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC[NH2+]C(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CS)NC(=O)Cc3ccc(cc3)c4ccccc4