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Summary Geometry Related PDB entries

Y8A

Summary

Name:	9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
Formula:	C20 H19 Cl N2 O
Formal charge:	0
Formula weight:	338.831 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
OpenEye OEToolkits	2.0.7	9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKey	InChI	1.03	SRMUEFRMPPZYOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
SMILES	CACTVS	3.385	COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc4)Cl

224931

数据于2024-09-11公开中

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