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Summary Geometry Related PDB entries

12C

Summary

Name:	4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
Formula:	C23 H22 Cl N5 O
Formal charge:	0
Formula weight:	419.907 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(3S)-1-azabicyclo[2.2.2]oct-3-ylamino]-3-(1H-benzimidazol-2-yl)-6-chloroquinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	4-[[(8S)-1-azabicyclo[2.2.2]octan-8-yl]amino]-3-(1H-benzimidazol-2-yl)-6-chloro-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc6c(c1)C(NC3C2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5
SMILES	CACTVS	3.341	Clc1ccc2NC(=O)C(=C(N[CH]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl)N[C@@H]5CN6CCC5CC6
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl)NC5CN6CCC5CC6
InChI	InChI	1.03	InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
InChIKey	InChI	1.03	MOVBBVMDHIRCTG-LJQANCHMSA-N

225158

PDB entries from 2024-09-18

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