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Summary Geometry Related PDB entries

3RE

Summary

Name:	2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C18 H22 N6 O2
Formal charge:	0
Formula weight:	354.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	1.7.0	2-azanyl-8-(4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1nc(nc(c1C=C2c3nncc3)C)N)C4CCC(OC)CC4
SMILES_CANONICAL	CACTVS	3.370	CO[C@@H]1CC[C@H](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
SMILES	CACTVS	3.370	CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC
SMILES	OpenEye OEToolkits	1.7.0	Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC
InChI	InChI	1.03	InChI=1S/C18H22N6O2/c1-10-13-9-14(15-7-8-20-23-15)17(25)24(16(13)22-18(19)21-10)11-3-5-12(26-2)6-4-11/h7-9,11-12H,3-6H2,1-2H3,(H,20,23)(H2,19,21,22)/t11-,12-
InChIKey	InChI	1.03	UDXSDTPXGCELRI-HAQNSBGRSA-N

227111

数据于2024-11-06公开中

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