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PDB Info pages Status search Chemie search: 4735 results BIRD

A1I5U

A1I5U
Name:	6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one
Formula:	C5 H4 N4 O S
SMILES:	O=C1NC(=S)Nc2[nH]ncc12
InChi:	InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
Definition date:	2025-03-11
Last modified:	2025-07-04
Release date:	2025-07-09
Identifier:	6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one

A1BW5

A1BW5
Name:	(6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C22 H29 N5 O2
SMILES:	CCCCOc1ccc(C2=Cc3cnc(nc3N(CCCN)C2=O)NC)c(C)c1
InChi:	InChI=1S/C22H29N5O2/c1-4-5-11-29-17-7-8-18(15(2)12-17)19-13-16-14-25-22(24-3)26-20(16)27(21(19)28)10-6-9-23/h7-8,12-14H,4-6,9-11,23H2,1-3H3,(H,24,25,26)
Definition date:	2025-02-17
Last modified:	2025-06-20
Release date:	2025-06-25
Identifier:	(6M)-8-(3-aminopropyl)-6-(4-butoxy-2-methylphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

A1B7W

A1B7W
Name:	Adagrasib
Formula:	C32 H35 Cl F N7 O2
SMILES:	CN1CCCC1COc1nc2CN(CCc2c(n1)N1CC(CC#N)N(CC1)C(=O)C(=C)F)c1cccc2cccc(Cl)c21
InChi:	InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
Synonyms:	[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Definition date:	2025-04-04
Last modified:	2025-06-20
Release date:	2025-06-25
Identifier:	[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

A1A8B

A1A8B
Name:	(2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate
Formula:	C90 H105 O39 P
SMILES:	CCCCCCCCC(C)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
InChi:	InChI=1S/C90H165O39P/c1-5-8-11-14-17-19-21-23-25-27-29-35-40-45-62(93)115-50-56(120-64(95)47-42-37-32-31-34-39-44-55(4)43-38-33-16-13-10-7-3)51-119-130(113,114)129-85-82(126-88-80(111)72(103)67(98)59(124-88)52-116-63(94)46-41-36-30-28-26-24-22-20-18-15-12-9-6-2)76(107)74(105)77(108)83(85)127-89-81(112)73(104)69(100)61(125-89)53-117-86-78(109)71(102)68(99)60(123-86)54-118-90-84(75(106)66(97)58(49-92)122-90)128-87-79(110)70(101)65(96)57(48-91)121-87/h55-61,65-92,96-112H,5-54H2,1-4H3,(H,113,114)/t55?,56?,57-,58-,59+,60-,61-,65-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75+,76-,77+,78+,79+,80+,81+,82-,83-,84+,85-,86-,87+,88-,89-,90+/m1/s1
Definition date:	2024-09-19
Last modified:	2025-06-20
Release date:	2025-06-25
Identifier:	(2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate

KW4

KW4
Name:	5-methyl-D-norleucine
Formula:	C7 H15 N O2
SMILES:	CC(C)CCC(N)C(=O)O
InChi:	InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1
Definition date:	2022-02-17
Last modified:	2025-06-20
Release date:	2025-06-25
Identifier:	5-methyl-D-norleucine

A1CDW

A1CDW
Name:	pentostatin 5'-phosphate
Formula:	C11 H17 N4 O7 P
SMILES:	O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=CNCC2O
InChi:	InChI=1S/C11H17N4O7P/c16-6-1-9(22-8(6)3-21-23(18,19)20)15-5-14-10-7(17)2-12-4-13-11(10)15/h4-9,16-17H,1-3H2,(H,12,13)(H2,18,19,20)/t6-,7+,8+,9+/m0/s1
Synonyms:	(8S)-3-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
Definition date:	2025-05-21
Last modified:	2025-06-13
Release date:	2025-06-18
Identifier:	(8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol

A1IR0

A1IR0
Name:	2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C15 H11 N5 O
SMILES:	Nc1nc(nc2n(ccc12)c3ccncc3)c4occc4
InChi:	InChI=1S/C15H11N5O/c16-13-11-5-8-20(10-3-6-17-7-4-10)15(11)19-14(18-13)12-2-1-9-21-12/h1-9H,(H2,16,18,19)
Definition date:	2024-10-16
Last modified:	2025-06-13
Release date:	2025-06-18
Identifier:	2-(furan-2-yl)-7-pyridin-4-yl-pyrrolo[2,3-d]pyrimidin-4-amine

A1A7Q

A1A7Q
Name:	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
Formula:	C31 H33 Cl N8 O2
SMILES:	CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(Cl)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1
InChi:	InChI=1S/C31H33ClN8O2/c1-19-8-10-22(11-9-19)40-25(17-24(38-40)31(2,3)4)35-30(41)34-21-7-5-6-20(16-21)23-18-33-27-26(23)28(37-29(32)36-27)39-12-14-42-15-13-39/h5-11,16-18H,12-15H2,1-4H3,(H,33,36,37)(H2,34,35,41)
Definition date:	2024-09-17
Last modified:	2025-06-13
Release date:	2025-06-18
Identifier:	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea

A1BAY

A1BAY
Name:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula:	C15 H22 N4 O
SMILES:	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m1/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

A1BAZ

A1BAZ
Name:	2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula:	C15 H22 N4 O
SMILES:	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

A1BBQ

A1BBQ
Name:	4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
Formula:	C13 H18 N4 O2
SMILES:	OC1(CN(C)c2ncnc3[NH]ccc32)CCOCC1
InChi:	InChI=1S/C13H18N4O2/c1-17(8-13(18)3-6-19-7-4-13)12-10-2-5-14-11(10)15-9-16-12/h2,5,9,18H,3-4,6-8H2,1H3,(H,14,15,16)
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol

A1BBR

A1BBR
Name:	[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C14 H20 N4 O
SMILES:	OCC1CC(C)(C)CCN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C14H20N4O/c1-14(2)4-6-18(10(7-14)8-19)13-11-3-5-15-12(11)16-9-17-13/h3,5,9-10,19H,4,6-8H2,1-2H3,(H,15,16,17)/t10-/m0/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

A1BBU

A1BBU
Name:	4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H20 N4
SMILES:	CC(C)(C)C1CCCN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C14H20N4/c1-14(2,3)11-5-4-8-18(11)13-10-6-7-15-12(10)16-9-17-13/h6-7,9,11H,4-5,8H2,1-3H3,(H,15,16,17)/t11-/m1/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

A1BBY

A1BBY
Name:	(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
Formula:	C10 H14 N4 O
SMILES:	CC(O)C(C)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C10H14N4O/c1-6(7(2)15)14-10-8-3-4-11-9(8)12-5-13-10/h3-7,15H,1-2H3,(H2,11,12,13,14)/t6-,7+/m1/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol

A1BBZ

A1BBZ
Name:	(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
Formula:	C10 H14 N4 O
SMILES:	CC(O)C(C)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C10H14N4O/c1-6(7(2)15)14-10-8-3-4-11-9(8)12-5-13-10/h3-7,15H,1-2H3,(H2,11,12,13,14)/t6-,7-/m1/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol

A1BCE

A1BCE
Name:	(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
Formula:	C13 H18 N4 O2
SMILES:	OC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21
InChi:	InChI=1S/C13H18N4O2/c18-9-1-4-13(19,5-2-9)7-15-12-10-3-6-14-11(10)16-8-17-12/h3,6,8-9,18-19H,1-2,4-5,7H2,(H2,14,15,16,17)/t9-,13-
Definition date:	2024-10-03
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol

A1BAA

A1BAA
Name:	2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
Formula:	C12 H18 N4 O
SMILES:	CCC(CC)(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C12H18N4O/c1-3-12(4-2,7-17)16-11-9-5-6-13-10(9)14-8-15-11/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,14,15,16)
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

A1BAB

A1BAB
Name:	(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
Formula:	C17 H18 N4 O
SMILES:	OCC(Nc1ncnc2[NH]ccc21)C1CCc2ccccc21
InChi:	InChI=1S/C17H18N4O/c22-9-15(13-6-5-11-3-1-2-4-12(11)13)21-17-14-7-8-18-16(14)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2,(H2,18,19,20,21)/t13-,15+/m1/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol

A1BAE

A1BAE
Name:	(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H15 N5 O
SMILES:	OCC(Cc1ccccn1)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C14H15N5O/c20-8-11(7-10-3-1-2-5-15-10)19-14-12-4-6-16-13(12)17-9-18-14/h1-6,9,11,20H,7-8H2,(H2,16,17,18,19)/t11-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1BAQ

A1BAQ
Name:	[(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C13 H18 N4 O
SMILES:	OCC1CC(C)CCN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C13H18N4O/c1-9-3-5-17(10(6-9)7-18)13-11-2-4-14-12(11)15-8-16-13/h2,4,8-10,18H,3,5-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

A1BAR

A1BAR
Name:	[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C13 H18 N4 O
SMILES:	OCC1CCC(C)CN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C13H18N4O/c1-9-2-3-10(7-18)17(6-9)13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

A1BAU

A1BAU
Name:	(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
Formula:	C14 H20 N4 O2
SMILES:	OC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21
InChi:	InChI=1S/C14H20N4O2/c1-9-6-15-12-11(9)13(18-8-17-12)16-7-14(20)4-2-10(19)3-5-14/h6,8,10,19-20H,2-5,7H2,1H3,(H2,15,16,17,18)/t10-,14-
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol

A1BAV

A1BAV
Name:	4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
Formula:	C13 H18 N4 O2
SMILES:	OC1(CNc2ncnc3[NH]cc(C)c32)CCOCC1
InChi:	InChI=1S/C13H18N4O2/c1-9-6-14-11-10(9)12(17-8-16-11)15-7-13(18)2-4-19-5-3-13/h6,8,18H,2-5,7H2,1H3,(H2,14,15,16,17)
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol

A1A5A

A1A5A
Name:	(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C15 H16 N4 O
SMILES:	OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C15H16N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h1-7,10,12,20H,8-9H2,(H2,16,17,18,19)/t12-/m1/s1
Definition date:	2024-09-09
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A6P

A1A6P
Name:	(3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
Formula:	C11 H14 N4 O2
SMILES:	OCC1CC(O)CN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C11H14N4O2/c16-5-7-3-8(17)4-15(7)11-9-1-2-12-10(9)13-6-14-11/h1-2,6-8,16-17H,3-5H2,(H,12,13,14)/t7-,8-/m1/s1
Definition date:	2024-09-13
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(3R,5R)-5-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

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