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Summary Geometry Related PDB entries

A1L9O

Summary

Name:	2-[(5~{R})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-propan-2-yl-ethanamide
Synonyms:	OPC51803
Formula:	C26 H32 Cl N3 O2
Formal charge:	0
Formula weight:	454.004 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[(5~{R})-1-(2-chloranyl-4-pyrrolidin-1-yl-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-~{N}-propan-2-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKey	InChI	1.06	INGXCNVWWKKWOO-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14
SMILES	CACTVS	3.385	CC(C)NC(=O)C[CH]1CCCN(C(=O)c2ccc(cc2Cl)N3CCCC3)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c3ccc(cc3Cl)N4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)CC1CCCN(c2c1cccc2)C(=O)c3ccc(cc3Cl)N4CCCC4

255900

PDB entries from 2026-07-01

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