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Summary Geometry Related PDB entries

J5Y

Summary

Name:	Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
Formula:	C34 H32 Cl F N6 O2
Formal charge:	0
Formula weight:	611.108 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits	1.7.6	4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc(Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6
InChI	InChI	1.03	InChI=1S/C34H32ClFN6O2/c1-22-6-7-24(35)19-32(22)42-16-14-41(15-17-42)26-8-9-28(29(36)20-26)33(43)40-31(34(44)39-25-10-12-37-13-11-25)18-23-21-38-30-5-3-2-4-27(23)30/h2-13,19-21,31,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t31-/m1/s1
InChIKey	InChI	1.03	JYSKTRNZALHBHU-WJOKGBTCSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
SMILES	CACTVS	3.385	Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl

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