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Summary Geometry Related PDB entries

CPB

Summary

Name:	2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE
Synonyms:	FLAVOPIRIDOL
Formula:	C21 H20 Cl N O5
Formal charge:	0
Formula weight:	401.84 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one
OpenEye OEToolkits	1.5.0	2-(2-chlorophenyl)-5,7-dihydroxy-8-[(1S,3S,4R)-3-hydroxy-1-methyl-piperidin-4-yl]chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)C3CCN(C)CC3O
SMILES_CANONICAL	CACTVS	3.341	CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
SMILES	CACTVS	3.341	CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
SMILES	OpenEye OEToolkits	1.5.0	CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
InChI	InChI	1.03	InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
InChIKey	InChI	1.03	BIIVYFLTOXDAOV-YVEFUNNKSA-N

218196

PDB entries from 2024-04-10

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