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Summary

Name:	3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
Formula:	C23 H22 N6 O2
Formal charge:	0
Formula weight:	414.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
OpenEye OEToolkits	1.7.0	3-[7-(1H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c4c(c(nc1N2CCOCC2)c3cccc(O)c3)CCN4c6ccc5ncnc5c6
SMILES_CANONICAL	CACTVS	3.370	Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc5c4)N6CCOCC6
SMILES	CACTVS	3.370	Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc5c4)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)O)c2c3c(nc(n2)N4CCOCC4)N(CC3)c5ccc6c(c5)nc[nH]6
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)O)c2c3c(nc(n2)N4CCOCC4)N(CC3)c5ccc6c(c5)nc[nH]6
InChI	InChI	1.03	InChI=1S/C23H22N6O2/c30-17-3-1-2-15(12-17)21-18-6-7-29(16-4-5-19-20(13-16)25-14-24-19)22(18)27-23(26-21)28-8-10-31-11-9-28/h1-5,12-14,30H,6-11H2,(H,24,25)
InChIKey	InChI	1.03	NBBUAPYZXMAOGM-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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