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Summary Geometry Related PDB entries

BA0

Summary

Name:	(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Synonyms:	Zanubrutinib
Formula:	C27 H31 N5 O3
Formal charge:	0
Formula weight:	473.567 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.6	(7~{S})-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
InChI	InChI	1.03	InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1
InChIKey	InChI	1.03	WVLVCHIIZKJCHR-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5

218500

PDB entries from 2024-04-17

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