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Summary Geometry Related PDB entries

H8M

Summary

Name:	(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
Synonyms:	LY266097
Formula:	C21 H23 Cl N2 O2
Formal charge:	0
Formula weight:	370.873 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
OpenEye OEToolkits	2.0.6	(1~{S})-1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl
InChI	InChI	1.03	InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1
InChIKey	InChI	1.03	NJLHHCITDFZZSE-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C[C@@H]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
SMILES	CACTVS	3.385	COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c3c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4Cl)OC)OC

222415

PDB entries from 2024-07-10

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