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Summary Geometry Related PDB entries

6BZ

Summary

Name:	8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C22 H22 Cl N7 O2
Formal charge:	0
Formula weight:	451.909 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	2.0.4	8-(3-azanylpropyl)-6-[2-chloranyl-4-(3-methyl-2-oxidanylidene-pyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(C=3)cnc(n4)NC)CCCN)=O
InChI	InChI	1.03	InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)
InChIKey	InChI	1.03	VTJYENUZSYEIJD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O
SMILES	CACTVS	3.385	CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCN)NC
SMILES	OpenEye OEToolkits	2.0.4	CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCN)NC

227344

PDB entries from 2024-11-13

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