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Summary Geometry Related PDB entries

R86

Summary

Name:	2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE
Formula:	C27 H35 N7 O3
Formal charge:	0
Formula weight:	505.612 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
OpenEye OEToolkits	1.5.0	2-[(2R)-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N3CCN(c1nc(nc(c1)C)n2ccnc2)CC3CC(=O)NCCc4ccc(OC)cc4)C(C)C
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(CCNC(=O)C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
SMILES	CACTVS	3.341	COc1ccc(CCNC(=O)C[CH]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)n2ccnc2)N3CCN([C@@H](C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)n2ccnc2)N3CCN(C(C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C
InChI	InChI	1.03	InChI=1S/C27H35N7O3/c1-19(2)26(36)34-14-13-32(24-15-20(3)30-27(31-24)33-12-11-28-18-33)17-22(34)16-25(35)29-10-9-21-5-7-23(37-4)8-6-21/h5-8,11-12,15,18-19,22H,9-10,13-14,16-17H2,1-4H3,(H,29,35)/t22-/m1/s1
InChIKey	InChI	1.03	TXTGZZWQXUQSGH-JOCHJYFZSA-N

246704

PDB entries from 2025-12-24

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