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5VR

5VR
Name:	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:	C9 H16 N4 O7 S
SMILES:	CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
InChi:	InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
Definition date:	2015-12-11
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

5VV

5VV
Name:	N-carbamoyl-L-Asparagine
Formula:	C5 H8 N2 O5
SMILES:	NC(=O)C[CH](NC(O)=O)C(O)=O
InChi:	InChI=1S/C5H8N2O5/c6-3(8)1-2(4(9)10)7-5(11)12/h2,7H,1H2,(H2,6,8)(H,9,10)(H,11,12)/t2-/m0/s1
Definition date:	2015-12-14
Last modified:	2024-09-27
Release date:	2016-05-18
Identifier:	(2~{S})-4-azanyl-2-(carboxyamino)-4-oxidanylidene-butanoic acid

5VW

5VW
Name:	[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate
Formula:	C11 H20 N4 O7 S
SMILES:	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NO[CH]2CCNC2
InChi:	InChI=1S/C11H20N4O7S/c16-7-15-6-8(13-22-23(18,19)20)1-2-10(15)11(17)14-21-9-3-4-12-5-9/h7-10,12-13H,1-6H2,(H,14,17)(H,18,19,20)/t8-,9+,10+/m1/s1
Synonyms:	FPI-1465, bound form
Definition date:	2015-12-14
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate

5X
Name:	5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
Formula:	C19 H18 N2 O3 S3
SMILES:	O=S(=O)(NN1C(=O)C(SC1=S)CC(=Cc2ccccc2)C)c3ccccc3
InChi:	InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12+/t17-/m1/s1
Definition date:	2005-09-22
Last modified:	2024-09-27
Identifier:	N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide

5X4

5X4
Name:	~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Formula:	C25 H27 F3 N4 O2
SMILES:	CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
InChi:	InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1
Definition date:	2015-12-17
Last modified:	2024-09-27
Release date:	2016-07-27
Identifier:	~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

5XH

5XH
Name:	~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Formula:	C27 H34 N6 O2
SMILES:	CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
InChi:	InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1
Definition date:	2015-12-21
Last modified:	2024-09-27
Release date:	2016-07-27
Identifier:	~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide

5XU

5XU
Name:	(2~{S})-2-azanylpropanal
Formula:	C3 H7 N O
SMILES:	C[CH](N)C=O
InChi:	InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1
Synonyms:	Ala-aldehyde
Definition date:	2015-12-25
Last modified:	2024-09-27
Release date:	2016-02-10
Identifier:	(2~{S})-2-azanylpropanal

5YW

5YW
Name:	N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
Formula:	C30 H26 N4 O3
SMILES:	CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
InChi:	InChI=1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)
Definition date:	2022-02-04
Last modified:	2024-09-27
Release date:	2022-04-13
Identifier:	~{N}-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide

5YZ

5YZ
Name:	6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide
Formula:	C26 H30 N8 O2
SMILES:	Cc1cc(CN2CCN(CC2)c3nc(Nc4cc([nH]n4)C5CC5)cc(n3)C(=O)NCC#C)ccc1O
InChi:	InChI=1S/C26H30N8O2/c1-3-8-27-25(36)21-15-23(29-24-14-20(31-32-24)19-5-6-19)30-26(28-21)34-11-9-33(10-12-34)16-18-4-7-22(35)17(2)13-18/h1,4,7,13-15,19,35H,5-6,8-12,16H2,2H3,(H,27,36)(H2,28,29,30,31,32)
Definition date:	2021-08-31
Last modified:	2024-09-27
Release date:	2022-06-08
Identifier:	6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide

5Z8

5Z8
Name:	4-chloro-7-nitrobenzofurazan
Formula:	C6 H2 Cl N3 O3
SMILES:	[O-][N+](=O)c1ccc(Cl)c2nonc12
InChi:	InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
Synonyms:	4-chloranyl-7-nitro-2,1,3-benzoxadiazole
Definition date:	2021-07-20
Last modified:	2024-09-27
Release date:	2021-08-18
Identifier:	4-chloranyl-7-nitro-2,1,3-benzoxadiazole

5ZA

5ZA
Name:	(5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H-INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4H-IMIDAZOL-4-ONE
Formula:	C17 H19 N5 O4
SMILES:	O=C1N(C(=N/C1=Cc3c2c(cccc2nc3)N)C(N)C(O)C)CC(=O)O
InChi:	InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
Definition date:	2003-04-22
Last modified:	2024-09-27
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-amino-1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

5ZB

5ZB
Name:	(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
Formula:	C27 H26 N4 O2
SMILES:	CC(=O)N(c1ccc(cc1)n1cccc1)C(c1cccnc1)C(=O)NC(C)c1ccccc1
InChi:	InChI=1S/C27H26N4O2/c1-20(22-9-4-3-5-10-22)29-27(33)26(23-11-8-16-28-19-23)31(21(2)32)25-14-12-24(13-15-25)30-17-6-7-18-30/h3-20,26H,1-2H3,(H,29,33)/t20-,26+/m0/s1
Definition date:	2021-07-29
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide

5ZF

5ZF
Name:	N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
Formula:	C29 H26 Cl N3 O2
SMILES:	CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1
Definition date:	2021-07-29
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide

602

602
Name:	[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:	C11 H19 N5 O7 S
SMILES:	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2
InChi:	InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1
Definition date:	2015-12-14
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

60F

60F
Name:	(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
Formula:	C12 H13 N O4 S
SMILES:	N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O
InChi:	InChI=1S/C12H13NO4S/c13-10(12(16)17)7-18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,14H,7,13H2,(H,16,17)/b6-3+/t10-/m0/s1
Definition date:	2016-01-07
Last modified:	2024-09-27
Release date:	2016-05-18
Identifier:	(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid

60H

60H
Name:	(2~{S})-2-(diphenylmethyl)pyrrolidine
Formula:	C17 H19 N
SMILES:	C1CN[CH](C1)C(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1
Definition date:	2016-01-08
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	(2~{S})-2-(diphenylmethyl)pyrrolidine

616

616
Name:	N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
Formula:	C19 H33 N3 O4 S
SMILES:	O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
InChi:	InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
Definition date:	2001-01-10
Last modified:	2024-09-27
Identifier:	N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide

61T

61T
Name:	[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
Formula:	C19 H20 F3 N5 O5 S2
SMILES:	N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O
InChi:	InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
Synonyms:	MLN7243
Definition date:	2016-01-14
Last modified:	2024-09-27
Release date:	2017-06-14
Identifier:	[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

621

621
Name:	N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
Formula:	C14 H25 N3 O6
SMILES:	O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
InChi:	InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1
Definition date:	2010-12-02
Last modified:	2024-09-27
Identifier:	N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide

624

624
Name:	2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE
Formula:	C24 H28 Cl2 N8 O3 S
SMILES:	O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(NC(C)C)C2=O)c3ccc(Cl)c(Cl)c3)CCCNC(=[N@H])N
InChi:	InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1
Definition date:	2005-06-22
Last modified:	2024-09-27
Identifier:	N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide

62A

62A
Name:	2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
Formula:	C22 H26 N8 O3 S
SMILES:	O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N
InChi:	InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1
Definition date:	2005-06-03
Last modified:	2024-09-27
Identifier:	2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide

62H

62H
Name:	(2S)-3-amino-2-methylpropanoic acid
Formula:	C4 H9 N O2
SMILES:	NCC(C(=O)O)C
InChi:	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:	2016-01-15
Last modified:	2024-09-27
Release date:	2016-02-24
Identifier:	(2S)-3-amino-2-methylpropanoic acid

630

630
Name:	1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one
Formula:	C19 H24 Cl N7 O3
SMILES:	N(c1cn(nc1)C)c3nc(OCC2C(CN(C(CC)=O)C2)OC)c4c(n3)ncc4Cl
InChi:	InChI=1S/C19H24ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h5-6,8,11,14H,4,7,9-10H2,1-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1
Synonyms:	Bound form of PF-06459988
Definition date:	2016-01-18
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one

632

632
Name:	2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
Formula:	C23 H28 N8 O3 S2
SMILES:	O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N
InChi:	InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
Definition date:	2005-06-03
Last modified:	2024-09-27
Identifier:	2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide

633

633
Name:	N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
Formula:	C26 H29 N7 O2
SMILES:	c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5
InChi:	InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31)
Synonyms:	Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Definition date:	2016-01-18
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide

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