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Summary Geometry Related PDB entries

APJ

Summary

Name:	N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
Formula:	C17 H16 N8
Formal charge:	0
Formula weight:	332.363 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits	1.5.0	N-(1H-benzimidazol-5-yl)-N'-(5-cyclopropyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1cc(ccc1nc2)Nc5nc(Nc3cc(nn3)C4CC4)ccn5
SMILES_CANONICAL	CACTVS	3.341	C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]cnc5c4)n3
SMILES	CACTVS	3.341	C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]cnc5c4)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[nH]4)C5CC5)nc[nH]2
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[nH]4)C5CC5)nc[nH]2
InChI	InChI	1.03	InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
InChIKey	InChI	1.03	WJNBSTLIALIIEW-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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