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Summary Geometry Related PDB entries

A1B1G

Summary

Name:	(2M,5S,8S)-2-[6-(cyclopropyloxy)naphthalen-2-yl]-5-hydroxy-6,6-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C22 H24 N4 O3
Formal charge:	0
Formula weight:	392.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2M,5S,8S)-2-[6-(cyclopropyloxy)naphthalen-2-yl]-5-hydroxy-6,6-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(5~{S})-2-(6-cyclopropyloxynaphthalen-2-yl)-6,6-dimethyl-5-oxidanyl-5,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c2NC(O)C(C)(C)Cn2nc1c1cc2ccc(OC3CC3)cc2cc1
InChI	InChI	1.06	InChI=1S/C22H24N4O3/c1-22(2)11-26-20(24-21(22)28)17(19(23)27)18(25-26)14-4-3-13-10-16(29-15-7-8-15)6-5-12(13)9-14/h3-6,9-10,15,21,24,28H,7-8,11H2,1-2H3,(H2,23,27)/t21-/m0/s1
InChIKey	InChI	1.06	HSXLZSUCKDRRQK-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)Cn2nc(c3ccc4cc(OC5CC5)ccc4c3)c(C(N)=O)c2N[C@H]1O
SMILES	CACTVS	3.385	CC1(C)Cn2nc(c3ccc4cc(OC5CC5)ccc4c3)c(C(N)=O)c2N[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(Cn2c(c(c(n2)c3ccc4cc(ccc4c3)OC5CC5)C(=O)N)N[C@H]1O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(Cn2c(c(c(n2)c3ccc4cc(ccc4c3)OC5CC5)C(=O)N)NC1O)C

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PDB entries from 2026-04-01

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