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Summary Geometry Related PDB entries

6A7

Summary

Name:	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
Formula:	C18 H17 Cl N4 O
Formal charge:	0
Formula weight:	340.807 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
OpenEye OEToolkits	2.0.4	[(2~{S})-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)ccc(cc1)C2N(CCC2)C(c4cc3c(C)nnc3nc4)=O
InChI	InChI	1.03	InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKey	InChI	1.03	ODRITQGYYWHQGM-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4
SMILES	CACTVS	3.385	Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[CH]3c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c2cc(cnc2[nH]n1)C(=O)N3CCC[C@H]3c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2cc(cnc2[nH]n1)C(=O)N3CCCC3c4ccc(cc4)Cl

227111

數據於2024-11-06公開中

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