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Summary Geometry Related PDB entries

559

Summary

Name:	5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
Formula:	C23 H21 Cl N6
Formal charge:	0
Formula weight:	416.906 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine
OpenEye OEToolkits	1.9.2	5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cnc(c1)N)c2ccc3c(c2)N(CC(c4n3c(C)nn4)C)c5ccc(cc5)Cl
InChI	InChI	1.03	InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m0/s1
InChIKey	InChI	1.03	SBRJLPKKZHHGCO-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
SMILES	CACTVS	3.385	C[CH]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccc(cc3N(C[C@@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N
SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c5ccc(nc5)N

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PDB entries from 2024-07-17

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