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Summary Geometry Related PDB entries

Y7E

Summary

Name:	(3S)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetamido}-N-methyl-3-(4-nitrophenyl)propanamide
Formula:	C26 H29 N7 O6
Formal charge:	0
Formula weight:	535.552 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetamido}-N-methyl-3-(4-nitrophenyl)propanamide
OpenEye OEToolkits	2.0.7	(3~{R})-3-[2-[6-(4-ethanoylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]ethanoylamino]-~{N}-methyl-3-(4-nitrophenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NC(CC(=O)NC)c3ccc(cc3)[N+]([O-])=O)C=Nc2cc1
InChI	InChI	1.06	InChI=1S/C26H29N7O6/c1-17(34)30-9-11-31(12-10-30)20-7-8-22-21(13-20)26(37)32(16-28-22)15-25(36)29-23(14-24(35)27-2)18-3-5-19(6-4-18)33(38)39/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,27,35)(H,29,36)
InChIKey	InChI	1.06	CAJKWQNVIJCHQF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)C[C@@H](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O
SMILES	CACTVS	3.385	CNC(=O)C[CH](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N[C@H](CC(=O)NC)c4ccc(cc4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)NC(CC(=O)NC)c4ccc(cc4)[N+](=O)[O-]

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PDB entries from 2026-02-11

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