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PDB Info pages Status search Chemie search: 39969 results BIRD

X4Z

X4Z
Name:	(3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
Formula:	C25 H28 N8 O S
SMILES:	O=C(NC(c1ccccc1)CN(C)C)N5C(C=4N=NC(=Nc3nc(nc2c3scc2)C)C=4C5)(C)C
InChi:	InChI=1S/C25H28N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)/b29-22+/t19-/m1/s1
Synonyms:	PF-0375830
Definition date:	2010-02-03
Last modified:	2022-02-08
Identifier:	(3E)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide

TDP

TDP
Name:	THIAMIN DIPHOSPHATE
Formula:	C12 H18 N4 O7 P2 S
SMILES:	Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
InChi:	InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)
Definition date:	1999-07-08
Last modified:	2022-02-08
Identifier:	[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate

7DI

7DI
Name:	PF-07321332, bound form
Formula:	C23 H36 F3 N5 O4
SMILES:	CCNC(=O)CC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C=N
InChi:	InChI=1S/C23H36F3N5O4/c1-7-28-14(32)9-8-12(10-27)29-18(33)16-15-13(22(15,5)6)11-31(16)19(34)17(21(2,3)4)30-20(35)23(24,25)26/h10,12-13,15-17,27H,7-9,11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/b27-10+/t12-,13-,15-,16-,17+/m0/s1
Definition date:	2021-09-28
Last modified:	2022-02-08
Release date:	2021-11-03
Identifier:	(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-5-(ethylamino)-5-oxidanylidene-pentan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

BAM

BAM
Name:	BENZAMIDINE
Formula:	C7 H9 N2
SMILES:	[NH2+]=C(/N)c1ccccc1
InChi:	InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
Definition date:	1999-09-10
Last modified:	2022-02-08
Identifier:	amino(phenyl)methaniminium

9I7

9I7
Name:	(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C23 H34 F3 N5 O4
SMILES:	CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9-/t11-,12-,13-,14-,15-,16+/m0/s1
Definition date:	2021-10-13
Last modified:	2022-02-08
Release date:	2021-10-20
Identifier:	(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

Y9Y

Y9Y
Name:	paranitrophenyl-alpha-L-galactopyranoside
Formula:	C12 H15 N O8
SMILES:	OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m0/s1
Synonyms:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
Definition date:	2021-02-12
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

VJH

VJH
Name:	2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
Formula:	C29 H31 F N10 O
SMILES:	CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2
InChi:	InChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38)
Definition date:	2021-05-19
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide

ZJ4

ZJ4
Name:	5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid
Formula:	C13 H12 O2 S
SMILES:	OC(=O)c1ccc(s1)c1c(C)cccc1C
InChi:	InChI=1S/C13H12O2S/c1-8-4-3-5-9(2)12(8)10-6-7-11(16-10)13(14)15/h3-7H,1-2H3,(H,14,15)
Definition date:	2021-04-29
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid

ZJ7

ZJ7
Name:	5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid
Formula:	C14 H14 O2 S
SMILES:	OC(=O)c1ccc(s1)c1c(C)cc(C)cc1C
InChi:	InChI=1S/C14H14O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(17-11)14(15)16/h4-7H,1-3H3,(H,15,16)
Definition date:	2021-04-29
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid

ZJA

ZJA
Name:	5-(2-methylphenyl)thiophene-2-carboxylic acid
Formula:	C12 H10 O2 S
SMILES:	OC(=O)c1ccc(s1)c1ccccc1C
InChi:	InChI=1S/C12H10O2S/c1-8-4-2-3-5-9(8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)
Definition date:	2021-04-29
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-(2-methylphenyl)thiophene-2-carboxylic acid

ZJD

ZJD
Name:	5-(2-ethylphenyl)thiophene-2-carboxylic acid
Formula:	C13 H12 O2 S
SMILES:	OC(=O)c1ccc(s1)c1ccccc1CC
InChi:	InChI=1S/C13H12O2S/c1-2-9-5-3-4-6-10(9)11-7-8-12(16-11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
Definition date:	2021-04-29
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-(2-ethylphenyl)thiophene-2-carboxylic acid

X5D

X5D
Name:	(2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Formula:	C20 H25 N7 O12 P2
SMILES:	c1nc6c(n1C5C3C(C(COP(O)(OC2CC(CC2COP(=O)(O3)O)Oc4ncncc4)=O)O5)O)N=C(NC6=O)N
InChi:	InChI=1S/C20H25N7O12P2/c21-20-25-17-14(18(29)26-20)24-8-27(17)19-16-15(28)12(37-19)6-35-40(30,31)38-11-4-10(36-13-1-2-22-7-23-13)3-9(11)5-34-41(32,33)39-16/h1-2,7-12,15-16,19,28H,3-6H2,(H,30,31)(H,32,33)(H3,21,25,26,29)/t9-,10-,11+,12-,15-,16-,19-/m1/s1
Definition date:	2020-11-30
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione

Y5V

Y5V
Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Formula:	C21 H21 N3 O5
SMILES:	c1ccc(c(c1)C2=NC(=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C
InChi:	InChI=1S/C21H21N3O5/c1-12-5-3-4-6-14(12)19-23-17(18(26)21(28)24-19)20(27)22-10-9-13-7-8-15(25)16(11-13)29-2/h3-8,11,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24,28)
Definition date:	2021-02-05
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

VFD

VFD
Name:	Olodanrigan
Formula:	C32 H29 N O5
SMILES:	N3(C(=O)C(c1ccccc1)c2ccccc2)Cc4c(CC3C(O)=O)c(c(cc4)OC)OCc5ccccc5
InChi:	InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
Synonyms:	EMA401
Definition date:	2020-08-06
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

WTP

WTP
Name:	5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
Formula:	C20 H27 Cl N6 O
SMILES:	c1(nc(ncc1Cl)Nc3ccc(N2CCN(C)CC2)cc3)NCC4OCCC4
InChi:	InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
Definition date:	2020-11-11
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine

XQP

XQP
Name:	(2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
Formula:	C20 H22 N6 O10 S
SMILES:	C(O)(C(NC(=O)C(C(=O)O)c1ccc(cc1)O)(C2OCC(=C(C(O)=O)N2)CSc3n(C)nnn3)OC)=O
InChi:	InChI=1S/C20H22N6O10S/c1-26-19(23-24-25-26)37-8-10-7-36-17(21-13(10)16(31)32)20(35-2,18(33)34)22-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,17,21,27H,7-8H2,1-2H3,(H,22,28)(H,29,30)(H,31,32)(H,33,34)/t12-,17-,20-/m1/s1
Definition date:	2021-01-04
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

T0P

T0P
Name:	[(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C18 H20 F N5 O8 P
SMILES:	NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F)C(=O)N1
InChi:	InChI=1S/C18H20FN5O8P/c19-12-14(26)11(7-31-33(28,29)30)32-17(12)24-8-23(6-10(25)9-4-2-1-3-5-9)13-15(24)21-18(20)22-16(13)27/h1-5,8,11-12,14,17,26H,6-7H2,(H2,28,29,30)(H3,20,21,22,27)/t11-,12+,14-,17-/m1/s1
Definition date:	2020-03-16
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	[(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

XSA

XSA
Name:	(2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid
Formula:	C6 H15 B N2 O4
SMILES:	C(C(O)=O)(NCCN)CCB(O)O
InChi:	InChI=1S/C6H15BN2O4/c8-3-4-9-5(6(10)11)1-2-7(12)13/h5,9,12-13H,1-4,8H2,(H,10,11)/t5-/m1/s1
Definition date:	2021-01-08
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid

V1W

V1W
Name:	v-coelenterazine
Formula:	C28 H21 N3 O5
SMILES:	OO[C]1(Cc2ccc(O)cc2)N=C3N(C1=O)c4ccc5cc(O)ccc5c4N=C3Cc6ccccc6
InChi:	InChI=1S/C28H21N3O5/c32-20-9-6-18(7-10-20)16-28(36-35)27(34)31-24-13-8-19-15-21(33)11-12-22(19)25(24)29-23(26(31)30-28)14-17-4-2-1-3-5-17/h1-13,15,32-33,35H,14,16H2/t28-/m0/s1
Definition date:	2021-04-06
Last modified:	2022-02-04
Release date:	2022-02-09

81O

81O
Name:	5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
Formula:	C27 H26 F4 N2 O4
SMILES:	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
InChi:	InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)
Definition date:	2021-11-12
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid

820

820
Name:	(2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
Formula:	C23 H26 F3 N O4
SMILES:	CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
Definition date:	2021-11-15
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2~{S})-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

82K

82K
Name:	(2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
Formula:	C26 H32 F3 N O4
SMILES:	CCCCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C26H32F3NO4/c1-3-5-6-7-14-34-23-13-8-18(15-19(4-2)25(32)33)16-21(23)17-30-24(31)20-9-11-22(12-10-20)26(27,28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1
Definition date:	2021-11-15
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2~{S})-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

B7L

B7L
Name:	2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid
Formula:	C17 H12 N4 O4
SMILES:	O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc43)oc12
InChi:	InChI=1S/C17H12N4O4/c22-16(13-9-20-21-6-2-5-18-15(13)21)19-8-11-7-10-3-1-4-12(17(23)24)14(10)25-11/h1-7,9H,8H2,(H,19,22)(H,23,24)
Definition date:	2021-11-12
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid

5Z9

5Z9
Name:	(2R)-2-methyl-2-oxidanyl-butanenitrile
Formula:	C5 H9 N O
SMILES:	CC[C](C)(O)C#N
InChi:	InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1
Definition date:	2021-09-03
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	(2~{R})-2-methyl-2-oxidanyl-butanenitrile

GHU

GHU
Name:	ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate
Formula:	C20 H28 N4 O4
SMILES:	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)OCC
InChi:	InChI=1S/C20H28N4O4/c1-3-15-18(19(21)24-20(22)23-15)28-13-7-12-27-16-9-6-5-8-14(16)10-11-17(25)26-4-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H4,21,22,23,24)
Definition date:	2021-12-21
Last modified:	2022-02-04
Release date:	2022-02-09
Identifier:	ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate

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