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Summary Geometry Related PDB entries

PY9

Summary

Name:	4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Formula:	C18 H19 N O3
Formal charge:	0
Formula weight:	297.348 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
OpenEye OEToolkits	1.5.0	(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C
SMILES_CANONICAL	CACTVS	3.341	Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(O)cc3O
SMILES	CACTVS	3.341	Cc1ccccc1[CH]2CCCN2C(=O)c3ccc(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccccc1C2CCCN2C(=O)c3ccc(cc3O)O
InChI	InChI	1.03	InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
InChIKey	InChI	1.03	TWODFUZHWYZBHZ-MRXNPFEDSA-N

223532

PDB entries from 2024-08-07

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