English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

Q4M

Summary

Name:	[(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone
Formula:	C21 H18 Cl N3 O2
Formal charge:	0
Formula weight:	379.84 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone
OpenEye OEToolkits	2.0.7	[(1~{S})-1-(chloromethyl)-2,6-dihydro-1~{H}-pyrrolo[3,2-e]indol-3-yl]-(5-methoxy-1~{H}-indol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c54c(cc(C(N2CC(c1c3c(ccc12)ncc3)CCl)=O)n4)cc(cc5)OC
InChI	InChI	1.03	InChI=1S/C21H18ClN3O2/c1-27-14-2-3-16-12(8-14)9-18(24-16)21(26)25-11-13(10-22)20-15-6-7-23-17(15)4-5-19(20)25/h2-9,13,23-24H,10-11H2,1H3/t13-/m1/s1
InChIKey	InChI	1.03	ZHFAARVXMYJTEZ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH]ccc45
SMILES	CACTVS	3.385	COc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c3ccc5[nH]ccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)cc([nH]2)C(=O)N3C[C@H](c4c3ccc5c4cc[nH]5)CCl
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)cc([nH]2)C(=O)N3CC(c4c3ccc5c4cc[nH]5)CCl

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon