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Summary Geometry Related PDB entries

B50

Summary

Name:	4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
Formula:	C29 H37 Cl N4 O3
Formal charge:	0
Formula weight:	525.082 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	1.7.2	1-[(3S)-3,4-bis(oxidanyl)butyl]-4-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)c3c(c2ccccc2)c(n(c3)CCC(O)CO)C(=O)NCCCN4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1
InChIKey	InChI	1.03	DXJMWRCEEVNUJU-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CCCNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
SMILES	CACTVS	3.370	CN1CCN(CCCNC(=O)c2n(CC[CH](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CC[C@@H](CO)O)c3ccc(cc3)Cl)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.2	CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CCC(CO)O)c3ccc(cc3)Cl)c4ccccc4

234136

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