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Summary Geometry Related PDB entries

3J5

Summary

Name:	2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
Formula:	C27 H29 N5 O2
Formal charge:	0
Formula weight:	455.551 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
OpenEye OEToolkits	1.9.2	2-[4-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methyl-pyridin-3-yl]phenyl]-8-(hydroxymethyl)-3H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
InChI	InChI	1.03	InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
InChIKey	InChI	1.03	CFSYLGXBPQXCCL-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C

222415

건을2024-07-10부터공개중

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